相关论文: Thermodynamic sampling of materials using neutral-…

The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…

Surface contamination not only influences but in some cases even dominates the measured properties of two-dimensional materials. Although different cleaning methods are often used for contamination removal, commonly used spectroscopic…

We theoretically show how structural modifications and controlling quantum coherency can enhance linear and nonlinear thermoelectric performance in graphene nanostructure heat engines. Although graphene has emerged as a promising material…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…

In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…

Nanostructuring materials at small scales enables control over their physical properties, revealing behaviors not observed at larger dimensions. This strategy is particularly effective in two-dimensional (2D) materials, where surface…

In the emergent field of quantum technology, the ability to manage heat at the nanoscale and in cryogenic conditions is crucial for enhancing device performance in terms of noise, coherence, and sensitivity. Here, we demonstrate the active…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Density functional theory (DFT) is a powerful computational method used to obtain physical and chemical properties of materials. In the materials discovery framework, it is often necessary to virtually screen a large and high-dimensional…

We study graphene in an external magnetic field within a noncommutative (NC) framework. A gauge-invariant NC Hamiltonian is derived, and the system is analyzed using the ladder-operator formalism, yielding deformed Landau levels and…

DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on carbon nanotube (CNT) wall. We investigate computationally adsorption energies and adsorption sites on graphene…

Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…

Graphene is considered to be a promising material for future electronics. The envisaged transistor applications often rely on precision cutting of graphene sheets with nanometer accuracy. In this letter we demonstrate graphene-based quantum…

Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…

Graphene is an ideal material for hot-electron bolometers, due to its low heat capacity and weak electron-phonon coupling. Nanostructuring graphene with quantum dot constrictions yields detectors with extraordinarily high intrinsic…

We present an accelerated algorithm that samples correctly the thermodynamic ensemble in complex systems where the dynamics is controlled by activation barriers. The efficiency of the thermodynamically-weighted activation-relaxation…

Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…